9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid

C24H28ClFN4O4 — CID 130214579

IUPAC9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CN1C3COCC1CC(C(=O)O)C3)C2
InChIInChI=1S/C24H28ClFN4O4/c1-14-20-4-5-28(10-22(20)30(27-14)9-15-2-3-17(25)8-21(15)26)23(31)11-29-18-6-16(24(32)33)7-19(29)13-34-12-18/h2-3,8,16,18-19H,4-7,9-13H2,1H3,(H,32,33)
InChIKeyRNXVXKCGRHVFCK-UHFFFAOYSA-N
MW490.96 g/mol
LogP2.48
Rot. Bonds5

About 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid

9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 130214579) has the molecular formula C24H28ClFN4O4 and a molecular weight of 490.96 g/mol. Its IUPAC name is 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

Compound Name9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
PubChem CID130214579
Molecular FormulaC24H28ClFN4O4
Molecular Weight490.96 g/mol
Exact Mass490.18
IUPAC Name9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CN1C3COCC1CC(C(=O)O)C3)C2
InChIInChI=1S/C24H28ClFN4O4/c1-14-20-4-5-28(10-22(20)30(27-14)9-15-2-3-17(25)8-21(15)26)23(31)11-29-18-6-16(24(32)33)7-19(29)13-34-12-18/h2-3,8,16,18-19H,4-7,9-13H2,1H3,(H,32,33)
InChIKeyRNXVXKCGRHVFCK-UHFFFAOYSA-N
XLogP2.48
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.96
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The IUPAC name of 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid (CID 130214579) is 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid.
What is the SMILES notation for 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The canonical SMILES for 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid is Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CN1C3COCC1CC(C(=O)O)C3)C2.
What is the InChIKey of 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The InChIKey is RNXVXKCGRHVFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O4/c1-14-20-4-5-28(10-22(20)30(27-14)9-15-2-3-17(25)8-21(15)26)23(31)11-29-18-6-16(24(32)33)7-19(29)13-34-12-18/h2-3,8,16,18-19H,4-7,9-13H2,1H3,(H,32,33).
What are the key properties of 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 490.96 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 130214579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).